[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C43H63N5O13 — CID 11600386

About [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 11600386) has the molecular formula C43H63N5O13 and a molecular weight of 858.00 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 11600386
• Molecular Formula: C43H63N5O13
• Molecular Weight: 858.00 g/mol
• Exact Mass: 857.44
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCc3ccc4oc(N)nc4c3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@H]2C
• InChI: InChI=1S/C43H63N5O13/c1-12-32-43(9)36(46-41(52)61-43)23(4)33(50)21(2)17-42(8)37(60-39-35(57-26(7)49)30(48(10)11)15-22(3)56-39)24(5)34(25(6)38(51)59-32)53-19-28(20-54-42)47-55-18-27-13-14-31-29(16-27)45-40(44)58-31/h13-14,16,21-25,30,32,34-37,39H,12,15,17-20H2,1-11H3,(H2,44,45)(H,46,52)/b47-28-/t21-,22-,23+,24+,25-,30+,32-,34+,35-,36-,37-,39+,42-,43+/m1/s1
• InChIKey: JGGHUOPBZZWSAV-LZJOJIOSSA-N
• XLogP: 4.54
• TPSA: 221.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.00
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 11600386) is [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCc3ccc4oc(N)nc4c3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@H]2C.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is JGGHUOPBZZWSAV-LZJOJIOSSA-N. The full InChI is InChI=1S/C43H63N5O13/c1-12-32-43(9)36(46-41(52)61-43)23(4)33(50)21(2)17-42(8)37(60-39-35(57-26(7)49)30(48(10)11)15-22(3)56-39)24(5)34(25(6)38(51)59-32)53-19-28(20-54-42)47-55-18-27-13-14-31-29(16-27)45-40(44)58-31/h13-14,16,21-25,30,32,34-37,39H,12,15,17-20H2,1-11H3,(H2,44,45)(H,46,52)/b47-28-/t21-,22-,23+,24+,25-,30+,32-,34+,35-,36-,37-,39+,42-,43+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 858.00 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,2R,5R,6R,10R,11R,13R,15R,18Z,21S,22R)-18-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11600386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).